31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene

C293H173N27O8+14 — CID 161116114

About 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene

31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene (PubChem CID 161116114) has the molecular formula C293H173N27O8+14 and a molecular weight of 4199.79 g/mol. Its IUPAC name is 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene
• PubChem CID: 161116114
• Molecular Formula: C293H173N27O8+14
• Molecular Weight: 4199.79 g/mol
• Exact Mass: 4196.39
• IUPAC Name: 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene
• SMILES: CC1(C)c2cccc3c2N2c4c1ccc1c4C4(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]4c75)-c4ccccc4-6)O1)[n+]1cccc(c12)C3(C)C.CC1(C)c2ccccc2N2c3c1ccc1c3C3(c4c(ccc5c4-n4c6c(cccc6c6ccc[n+]3c64)-c3ccccc3-5)O1)[n+]1ccccc12.CC1(C)c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)[n+]3cccc1c32.c1cc2c3c(c1)Oc1cccc[n+]1C31c3c(ccc4c3-n3c5c(cccc5c5ccc[n+]1c53)-c1ccccc1-4)O2.c1ccc2c(c1)-c1ccc3c4c1-n1c5c-2cccc5c2ccc[n+](c21)C41c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3.c1ccc2c(c1)-c1ccc[n+]3c1-n1c4c-2cccc4c2ccc4c(c21)C31c2c(ccc3c5ccccc5n(c23)-c2cccc[n+]21)O4.c1ccc2c(c1)-c1ccc[n+]3c1-n1c4c-2cccc4c2ccc4c(c21)C31c2c(cccc2-n2c3ccccc3c3ccc[n+]1c32)O4
• InChI: InChI=1S/C47H32N4O.2C44H28N4O.3C41H22N4O.C35H19N3O2/c1-45(2)31-16-8-17-32-41(31)51-42-33(45)20-22-36-38(42)47(49-24-10-18-34(44(49)51)46(32,3)4)37-35(52-36)21-19-29-26-12-6-5-11-25(26)27-13-7-14-28-30-15-9-23-48(47)43(30)50(39(27)28)40(29)37;1-43(2)31-16-5-6-18-33(31)47-34-19-8-20-35-37(34)44(46-24-10-17-32(43)42(46)47)38-36(49-35)22-21-29-26-12-4-3-11-25(26)27-13-7-14-28-30-15-9-23-45(44)41(30)48(39(27)28)40(29)38;1-43(2)31-16-5-6-17-33(31)47-36-18-7-8-23-45(36)44-37-34(49-35-22-20-32(43)41(47)38(35)44)21-19-29-26-12-4-3-11-25(26)27-13-9-14-28-30-15-10-24-46(44)42(30)48(39(27)28)40(29)37;1-2-10-24-23(9-1)26-12-5-13-27-28-19-20-34-36-38(28)45(37(26)27)40-29(24)14-7-22-43(40)41(36)35-32(17-6-18-33(35)46-34)44-31-16-4-3-11-25(31)30-15-8-21-42(41)39(30)44;1-2-10-24-23(9-1)26-12-5-13-27-30-15-8-22-43-40(30)45(37(26)27)38-28(24)19-20-34-36(38)41(43)35-32(17-6-18-33(35)46-34)44-31-16-4-3-11-25(31)29-14-7-21-42(41)39(29)44;1-2-10-24-23(9-1)26-12-7-13-27-29-18-20-33-36-39(29)45(37(26)27)40-30(24)14-8-22-43(40)41(36)35-32(46-33)19-17-28-25-11-3-4-15-31(25)44(38(28)35)34-16-5-6-21-42(34)41;1-2-9-21-20(8-1)22-10-5-11-23-25-12-7-19-37-34(25)38(32(22)23)33-24(21)16-17-28-31(33)35(37)30-26(39-28)13-6-14-27(30)40-29-15-3-4-18-36(29)35/h5-24H,1-4H3;2*3-24H,1-2H3;3*1-22H;1-19H/q7*+2
• InChIKey: MEDGKLKNXBXCFY-UHFFFAOYSA-N
• XLogP: 59.30
• TPSA: 187.18 Ų
• H-Bond Acceptors: 21
• Heavy Atoms: 328
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4199.79
LogP ≤ 5	59.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene?

The IUPAC name of 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene (CID 161116114) is 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene.

What is the SMILES notation for 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene?

The canonical SMILES for 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene is CC1(C)c2cccc3c2N2c4c1ccc1c4C4(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]4c75)-c4ccccc4-6)O1)[n+]1cccc(c12)C3(C)C.CC1(C)c2ccccc2N2c3c1ccc1c3C3(c4c(ccc5c4-n4c6c(cccc6c6ccc[n+]3c64)-c3ccccc3-5)O1)[n+]1ccccc12.CC1(C)c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)[n+]3cccc1c32.c1cc2c3c(c1)Oc1cccc[n+]1C31c3c(ccc4c3-n3c5c(cccc5c5ccc[n+]1c53)-c1ccccc1-4)O2.c1ccc2c(c1)-c1ccc3c4c1-n1c5c-2cccc5c2ccc[n+](c21)C41c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3.c1ccc2c(c1)-c1ccc[n+]3c1-n1c4c-2cccc4c2ccc4c(c21)C31c2c(ccc3c5ccccc5n(c23)-c2cccc[n+]21)O4.c1ccc2c(c1)-c1ccc[n+]3c1-n1c4c-2cccc4c2ccc4c(c21)C31c2c(cccc2-n2c3ccccc3c3ccc[n+]1c32)O4.

What is the InChIKey of 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene?

The InChIKey is MEDGKLKNXBXCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O.2C44H28N4O.3C41H22N4O.C35H19N3O2/c1-45(2)31-16-8-17-32-41(31)51-42-33(45)20-22-36-38(42)47(49-24-10-18-34(44(49)51)46(32,3)4)37-35(52-36)21-19-29-26-12-6-5-11-25(26)27-13-7-14-28-30-15-9-23-48(47)43(30)50(39(27)28)40(29)37;1-43(2)31-16-5-6-18-33(31)47-34-19-8-20-35-37(34)44(46-24-10-17-32(43)42(46)47)38-36(49-35)22-21-29-26-12-4-3-11-25(26)27-13-7-14-28-30-15-9-23-45(44)41(30)48(39(27)28)40(29)38;1-43(2)31-16-5-6-17-33(31)47-36-18-7-8-23-45(36)44-37-34(49-35-22-20-32(43)41(47)38(35)44)21-19-29-26-12-4-3-11-25(26)27-13-9-14-28-30-15-10-24-46(44)42(30)48(39(27)28)40(29)37;1-2-10-24-23(9-1)26-12-5-13-27-28-19-20-34-36-38(28)45(37(26)27)40-29(24)14-7-22-43(40)41(36)35-32(17-6-18-33(35)46-34)44-31-16-4-3-11-25(31)30-15-8-21-42(41)39(30)44;1-2-10-24-23(9-1)26-12-5-13-27-30-15-8-22-43-40(30)45(37(26)27)38-28(24)19-20-34-36(38)41(43)35-32(17-6-18-33(35)46-34)44-31-16-4-3-11-25(31)29-14-7-21-42(41)39(29)44;1-2-10-24-23(9-1)26-12-7-13-27-29-18-20-33-36-39(29)45(37(26)27)40-30(24)14-8-22-43(40)41(36)35-32(46-33)19-17-28-25-11-3-4-15-31(25)44(38(28)35)34-16-5-6-21-42(34)41;1-2-9-21-20(8-1)22-10-5-11-23-25-12-7-19-37-34(25)38(32(22)23)33-24(21)16-17-28-31(33)35(37)30-26(39-28)13-6-14-27(30)40-29-15-3-4-18-36(29)35/h5-24H,1-4H3;2*3-24H,1-2H3;3*1-22H;1-19H/q7*+2.

What are the key properties of 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene?

31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene has a molecular weight of 4199.79 g/mol, XLogP of 59.30, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene is sourced from PubChem (CID 161116114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).